propiconazole_RR_CONF24_water

Title:	propiconazole_RR_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207141
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF24_water
Cl	-0.701429	-0.346619	2.354436
Cl	1.816687	-4.058394	-0.517161
O	-1.827127	1.524125	0.308650
O	-0.608223	2.056396	-1.468760
N	1.736095	2.205478	0.521808
N	2.385364	2.561831	-0.589308
N	3.701745	1.298945	0.720178
C	-0.520962	1.512074	-0.183576
C	-2.716002	1.308970	-0.787726
C	-1.844890	1.624057	-2.015322
C	-3.289584	-0.095927	-0.811213
C	0.328289	2.439525	0.696526
C	0.062626	0.097780	-0.234618
C	-4.130926	-0.445677	0.408022
C	0.002655	-0.792595	0.835741
C	0.725939	-0.332443	-1.379574
C	-4.683053	-1.860788	0.334360
C	0.535217	-2.070023	0.759442
C	1.270351	-1.600939	-1.484466
C	2.526322	1.441218	1.278120
C	1.159429	-2.465043	-0.410638
C	3.554319	2.001520	-0.418796
H	-3.527991	2.033148	-0.682562
H	-1.709746	0.741315	-2.649245
H	-2.250600	2.427659	-2.628364
H	-2.480274	-0.824318	-0.928797
H	-3.904541	-0.178202	-1.713767
H	0.093905	2.274513	1.745755
H	0.095232	3.478413	0.466281
H	-4.955835	0.267339	0.499151
H	-3.529095	-0.339461	1.313020
H	0.820586	0.335812	-2.223084
H	-5.288548	-2.099086	1.209486
H	-5.310820	-1.999597	-0.547806
H	-3.877765	-2.596107	0.282698
H	0.466536	-2.741627	1.603812
H	1.771566	-1.902925	-2.393094
H	2.214471	1.034825	2.227665
H	4.342057	2.110297	-1.147486

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.732358
Cl2	C21	1.726877
O3	C9	1.427736
O3	C8	1.395886
O4	C10	1.419504
O4	C8	1.398427
N5	C12	1.437784
N5	N6	1.335334
N5	C20	1.334376
N6	C22	1.307470
N7	C22	1.346331
N7	C20	1.308877
C8	C12	1.534918
C8	C13	1.530819
C9	C10	1.537891
C9	C11	1.517657
C9	H23	1.093078
C10	H24	1.095151
C10	H25	1.089127
C11	C14	1.522076
C11	H27	1.095237
C11	H26	1.095154
C12	H29	1.089319
C12	H28	1.087679
C13	C15	1.393568
C13	C16	1.391402
C14	C17	1.520792
C14	H30	1.094153
C14	H31	1.092018
C15	C18	1.386097
C16	C19	1.384366
C16	H32	1.080293
C17	H35	1.091720
C17	H34	1.091593
C17	H33	1.090530
C18	C21	1.383752
C18	H36	1.081078
C19	C21	1.382782
C19	H37	1.080748
C20	H38	1.078908
C22	H39	1.078588

Solvation input


CPCM Dielectric	-0.02874769Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1817.03393444	Eh
Nuclear Repulsion	2244.66857624	Eh
Electronic Energy	-4061.70251068	Eh
One Electron Energy	-6954.95846532	Eh
Two Electron Energy	2893.25595463	Eh
Potential Energy	-3628.97414841	Eh
Kinetic Energy	1811.94021397	Eh
Virial Ratio	2.00281120
Dispersion correction	-0.024474172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.79465	24.73588	-2.05877
y	8.00193	-7.98142	0.02052
z	-8.05592	7.58285	-0.47307
μ [Debye]			5.36961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03393444	Eh
Final Single Point Energy	-1817.05840861
CPCM Dielectric	-0.02874769	Eh
Nuclear Repulsion	2244.66857624	Eh
Dispersion correction	-0.024474172	Eh

Report data

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